5-acetyl-N-[2-(4-ethylphenoxy)ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 776255
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C18H21NO3S/c1-4-14-5-7-15(8-6-14)22-12-11-19(3)18(21)17-10-9-16(23-17)13(2)20/h5-10H,4,11-12H2,1-3H3
• InChIKey: CAEFJASPZCJQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(4-ethylphenoxy)ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(4-ethylphenoxy)ethyl]-N-methylthiophene-2-carboxamide
• 别名: 5-acetyl-N-[2-(4-ethylphenoxy)ethyl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687313
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.476246
• LogD (pH = 7.4): 3.476246
• Log P: 3.476246
• 摩尔折射率: 92.201 cm^3
• 极化性: 34.992325 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.46
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7